GENERAL INFO

Title: Heptenophos_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383154
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C11 1.704376
P2 O4 1.586938
P2 O5 1.581705
P2 O3 1.609121
P2 O6 1.473513
O3 C10 1.355752
O4 C14 1.436045
O5 C15 1.438863
C7 C9 1.536437
C7 H16 1.089688
C7 C8 1.570560
C7 C10 1.506951
C8 H17 1.091497
C8 C12 1.495376
C8 C11 1.506110
C9 H18 1.091241
C9 H19 1.092471
C9 C13 1.502465
C10 C11 1.326087
C12 H20 1.082182
C12 C13 1.329684
C13 H21 1.083086
C14 H23 1.089049
C14 H22 1.085830
C14 H24 1.088785
C15 H26 1.088901
C15 H25 1.085983
C15 H27 1.089355

Solvation input

CPCM Dielectric -0.02926380Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.77408452 Eh
Nuclear Repulsion 1338.29466499 Eh
Electronic Energy -2791.06874951 Eh
One Electron Energy -4657.74096120 Eh
Two Electron Energy 1866.67221169 Eh
Potential Energy -2901.28447107 Eh
Kinetic Energy 1448.51038655 Eh
Virial Ratio 2.00294351
Dispersion correction -0.012681497 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -2.44674 3.11848 0.67174
y 14.67053 -12.73568 1.93485
z 12.86938 -11.01743 1.85196
μ [Debye] 7.01859

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77408452 Eh
Final Single Point Energy -1452.78676602
CPCM Dielectric -0.0292638 Eh
Nuclear Repulsion 1338.29466499 Eh
Dispersion correction -0.012681497 Eh

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